3-[3-[4-[10-(1,2,4a,5,6,8a-hexahydronaphthalen-2-yl)anthracen-9-yl]cyclohexa-2,4-dien-1-yl]phenyl]pyridine

C41H35N — CID 89001293

IUPAC3-[3-[4-[10-(1,2,4a,5,6,8a-hexahydronaphthalen-2-yl)anthracen-9-yl]cyclohexa-2,4-dien-1-yl]phenyl]pyridine
SMILESC1=CC2CC(c3c4ccccc4c(C4=CCC(c5cccc(-c6cccnc6)c5)C=C4)c4ccccc34)C=CC2CC1
InChIInChI=1S/C41H35N/c1-2-10-31-26-34(23-20-28(31)9-1)41-38-16-5-3-14-36(38)40(37-15-4-6-17-39(37)41)30-21-18-29(19-22-30)32-11-7-12-33(25-32)35-13-8-24-42-27-35/h2-8,10-18,20-25,27-29,31,34H,1,9,19,26H2
InChIKeyXUOXJVZKVVNJCL-UHFFFAOYSA-N
MW541.74 g/mol
LogP10.81
Rot. Bonds4

About 3-[3-[4-[10-(1,2,4a,5,6,8a-hexahydronaphthalen-2-yl)anthracen-9-yl]cyclohexa-2,4-dien-1-yl]phenyl]pyridine

3-[3-[4-[10-(1,2,4a,5,6,8a-hexahydronaphthalen-2-yl)anthracen-9-yl]cyclohexa-2,4-dien-1-yl]phenyl]pyridine (PubChem CID 89001293) has the molecular formula C41H35N and a molecular weight of 541.74 g/mol. Its IUPAC name is 3-[3-[4-[10-(1,2,4a,5,6,8a-hexahydronaphthalen-2-yl)anthracen-9-yl]cyclohexa-2,4-dien-1-yl]phenyl]pyridine.

Molecular Properties

Compound Name3-[3-[4-[10-(1,2,4a,5,6,8a-hexahydronaphthalen-2-yl)anthracen-9-yl]cyclohexa-2,4-dien-1-yl]phenyl]pyridine
PubChem CID89001293
Molecular FormulaC41H35N
Molecular Weight541.74 g/mol
Exact Mass541.28
IUPAC Name3-[3-[4-[10-(1,2,4a,5,6,8a-hexahydronaphthalen-2-yl)anthracen-9-yl]cyclohexa-2,4-dien-1-yl]phenyl]pyridine
SMILESC1=CC2CC(c3c4ccccc4c(C4=CCC(c5cccc(-c6cccnc6)c5)C=C4)c4ccccc34)C=CC2CC1
InChIInChI=1S/C41H35N/c1-2-10-31-26-34(23-20-28(31)9-1)41-38-16-5-3-14-36(38)40(37-15-4-6-17-39(37)41)30-21-18-29(19-22-30)32-11-7-12-33(25-32)35-13-8-24-42-27-35/h2-8,10-18,20-25,27-29,31,34H,1,9,19,26H2
InChIKeyXUOXJVZKVVNJCL-UHFFFAOYSA-N
XLogP10.81
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.74
LogP ≤ 510.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[3-[4-[10-(1,2,4a,5,6,8a-hexahydronaphthalen-2-yl)anthracen-9-yl]cyclohexa-2,4-dien-1-yl]phenyl]pyridine?
The IUPAC name of 3-[3-[4-[10-(1,2,4a,5,6,8a-hexahydronaphthalen-2-yl)anthracen-9-yl]cyclohexa-2,4-dien-1-yl]phenyl]pyridine (CID 89001293) is 3-[3-[4-[10-(1,2,4a,5,6,8a-hexahydronaphthalen-2-yl)anthracen-9-yl]cyclohexa-2,4-dien-1-yl]phenyl]pyridine.
What is the SMILES notation for 3-[3-[4-[10-(1,2,4a,5,6,8a-hexahydronaphthalen-2-yl)anthracen-9-yl]cyclohexa-2,4-dien-1-yl]phenyl]pyridine?
The canonical SMILES for 3-[3-[4-[10-(1,2,4a,5,6,8a-hexahydronaphthalen-2-yl)anthracen-9-yl]cyclohexa-2,4-dien-1-yl]phenyl]pyridine is C1=CC2CC(c3c4ccccc4c(C4=CCC(c5cccc(-c6cccnc6)c5)C=C4)c4ccccc34)C=CC2CC1.
What is the InChIKey of 3-[3-[4-[10-(1,2,4a,5,6,8a-hexahydronaphthalen-2-yl)anthracen-9-yl]cyclohexa-2,4-dien-1-yl]phenyl]pyridine?
The InChIKey is XUOXJVZKVVNJCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H35N/c1-2-10-31-26-34(23-20-28(31)9-1)41-38-16-5-3-14-36(38)40(37-15-4-6-17-39(37)41)30-21-18-29(19-22-30)32-11-7-12-33(25-32)35-13-8-24-42-27-35/h2-8,10-18,20-25,27-29,31,34H,1,9,19,26H2.
What are the key properties of 3-[3-[4-[10-(1,2,4a,5,6,8a-hexahydronaphthalen-2-yl)anthracen-9-yl]cyclohexa-2,4-dien-1-yl]phenyl]pyridine?
3-[3-[4-[10-(1,2,4a,5,6,8a-hexahydronaphthalen-2-yl)anthracen-9-yl]cyclohexa-2,4-dien-1-yl]phenyl]pyridine has a molecular weight of 541.74 g/mol, XLogP of 10.81, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[4-[10-(1,2,4a,5,6,8a-hexahydronaphthalen-2-yl)anthracen-9-yl]cyclohexa-2,4-dien-1-yl]phenyl]pyridine is sourced from PubChem (CID 89001293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).